Molecular Weight:   | 424.19 |
Volume:   | 444.3 |
LogP:   | 5.547 |
LogD:   | 3.638 |
LogS:   | -3.033 |
# Rotatable Bonds:   | 6 |
TPSA:   | 107.22 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 4 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.363 |
Synthetic Accessibility Score:   | 3.502 |
Fsp3:   | 0.32 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -4.876 |
MDCK Permeability:   | 1.513799998065224e-05 |
Pgp-inhibitor:   | 0.588 |
Pgp-substrate:   | 0.698 |
Human Intestinal Absorption (HIA):   | 0.007 |
20% Bioavailability (F20%):   | 0.857 |
30% Bioavailability (F30%):   | 0.973 |
Blood-Brain-Barrier Penetration (BBB):   | 0.004 |
Plasma Protein Binding (PPB):   | 97.36556243896484% |
Volume Distribution (VD):   | 0.397 |
Pgp-substrate:   | 1.432785987854004% |
CYP1A2-inhibitor:   | 0.593 |
CYP1A2-substrate:   | 0.569 |
CYP2C19-inhibitor:   | 0.897 |
CYP2C19-substrate:   | 0.058 |
CYP2C9-inhibitor:   | 0.912 |
CYP2C9-substrate:   | 0.929 |
CYP2D6-inhibitor:   | 0.928 |
CYP2D6-substrate:   | 0.612 |
CYP3A4-inhibitor:   | 0.244 |
CYP3A4-substrate:   | 0.139 |
Clearance (CL):   | 14.034 |
Half-life (T1/2):   | 0.657 |
hERG Blockers:   | 0.01 |
Human Hepatotoxicity (H-HT):   | 0.634 |
Drug-inuced Liver Injury (DILI):   | 0.758 |
AMES Toxicity:   | 0.071 |
Rat Oral Acute Toxicity:   | 0.682 |
Maximum Recommended Daily Dose:   | 0.454 |
Skin Sensitization:   | 0.947 |
Carcinogencity:   | 0.134 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.907 |
Respiratory Toxicity:   | 0.874 |
Natural Product ID:   | NPC213896 |
Common Name*:   | Nymphaeol A |
IUPAC Name:   | (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | XCYSQFHYFNWYFP-CEMXSPGASA-N |
Standard InCHI:   | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1 |
SMILES:   | C/C(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC=C(C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL223256 |
PubChem CID:   |
639465 |
Chemical Classification**:   |
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO27255 | Macaranga alnifolia | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/0031-9422(92)80315-6] |
NPO14144 | Hernandia peltata | Species | Hernandiaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1021/np960034d] |
NPO14144 | Hernandia peltata | Species | Hernandiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.3987/R-1980-04-0397] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10654410] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[10843587] |
NPO19369 | Bacillus thuringiensis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[11087590] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11421757] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11975480] |
NPO31347 | Propolis (okinawa, japan) | Species | Rhytismataceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14745198] |
NPO14144 | Hernandia peltata | Species | Hernandiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14987061] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[15568770] |
NPO10729 | Lechevalieria aerocolonigenes | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15620255] |
NPO16269 | Schizolaena hystrix | Species | Sarcolaenaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[15787448] |
NPO16269 | Schizolaena hystrix | Species | Sarcolaenaceae | Eukaryota | n.a. | Madagascar rainforest | n.a. |
PMID[15787448] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15974621] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | leaves | Krachong waterfall area, Trang Province, Thailand | 2001-APR |
PMID[15974621] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16392664] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | roots | Hualien Hsien, Taiwan | 2003-JUL |
PMID[16933887] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16933887] |
NPO27255 | Macaranga alnifolia | Species | Euphorbiaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[17326683] |
NPO27255 | Macaranga alnifolia | Species | Euphorbiaceae | Eukaryota | n.a. | Madagascar rainforest | n.a. |
PMID[17326683] |
NPO3453 | Elaeocarpus fuscoides | Species | Elaeocarpaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[17451272] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[17625893] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[17951038] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18175961] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[18293924] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[18844422] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18844422] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | epidermis of the sclerotia | n.a. | n.a. |
PMID[19746919] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20192247] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21319773] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[22445674] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[23623680] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24295087] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[25735399] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27575476] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27808511] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28322565] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28968119] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28972755] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30298740] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8984162] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[9868163] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | Database[Article] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14144 | Hernandia peltata | Species | Hernandiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8543 | Meconopsis horridula | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1209 | Swartzia madagascariensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7087 | Oxera splendida | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5508 | Stevia purpurea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15164 | Jacobaea adonidifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16269 | Schizolaena hystrix | Species | Sarcolaenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO896 | Streptomyces kanamyceticus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3453 | Elaeocarpus fuscoides | Species | Elaeocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3280 | Penicillium crustaceum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10729 | Lechevalieria aerocolonigenes | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5344 | Calodendrum capense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19369 | Bacillus thuringiensis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6330 | Croton caudatus | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22079 | Paulownia tomentosa | Species | Paulowniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12330 | Pseudophryne coriacea | Species | Myobatrachidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO305 | Vitex pinnata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8543 | Meconopsis horridula | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23577 | Wolfiporia cocos | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27255 | Macaranga alnifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1209 | Swartzia madagascariensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO477 | Lepraria xanthina | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11884 | Macaranga tanarius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT571 | Cell Line | A2780cisR | Homo sapiens | IC50 | = | 10500.0 | nM | PMID[463046] |
NPT91 | Cell Line | KB | Homo sapiens | IC50 | = | 4.6 | ug.mL-1 | PMID[463049] |
NPT639 | Cell Line | NCI-H187 | Homo sapiens | IC50 | = | 1.5 | ug.mL-1 | PMID[463049] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | IC50 | = | 3.8 | ug.mL-1 | PMID[463049] |
NPT179 | Cell Line | A2780 | Homo sapiens | IC50 | = | 5.5 | ug.mL-1 | PMID[463050] |
NPT83 | Cell Line | MCF7 | Homo sapiens | EC50 | < | 10000.0 | nM | PMID[463051] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | EC50 | = | 3200.0 | nM | PMID[463051] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | EC50 | < | 10000.0 | nM | PMID[463051] |
NPT2015 | Cell Line | U-266 | Homo sapiens | EC50 | = | 2400.0 | nM | PMID[463051] |
NPT165 | Cell Line | HeLa | Homo sapiens | EC50 | < | 10000.0 | nM | PMID[463051] |
NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | = | 5900.0 | nM | PMID[463051] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | EC50 | < | 10000.0 | nM | PMID[463051] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | IC50 | = | 7200.0 | nM | PMID[463052] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Ki | = | 8400.0 | nM | PMID[463052] |
NPT2569 | Individual Protein | Butyrylcholinesterase | Equus caballus | IC50 | = | 1400.0 | nM | PMID[463052] |
NPT2569 | Individual Protein | Butyrylcholinesterase | Equus caballus | Ki | = | 1200.0 | nM | PMID[463052] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | KSV | = | 0.0577 | 10'5L/M | PMID[463052] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Ka | = | 5.486 | 10'3L/M | PMID[463052] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Ratio IC50 | = | 200.0 | n.a. | PMID[463052] |
NPT1182 | Cell Line | J774.A1 | Mus musculus | FC | = | 1.26 | n.a. | PMID[463054] |
NPT1182 | Cell Line | J774.A1 | Mus musculus | FC | = | 0.95 | n.a. | PMID[463054] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[463055] |
NPT279 | Individual Protein | Leukocyte elastase | Homo sapiens | IC50 | = | 22800.0 | nM | PMID[463056] |
NPT279 | Individual Protein | Leukocyte elastase | Homo sapiens | Ki | = | 15700.0 | nM | PMID[463056] |
NPT324 | Individual Protein | Cyclooxygenase-1 | Ovis aries | IC50 | = | 1800.0 | nM | PMID[463057] |
NPT31 | Individual Protein | Cyclooxygenase-2 | Homo sapiens | IC50 | = | 4200.0 | nM | PMID[463057] |
NPT570 | Individual Protein | Arachidonate 5-lipoxygenase | Homo sapiens | IC50 | = | 50.0 | nM | PMID[463057] |
NPT570 | Individual Protein | Arachidonate 5-lipoxygenase | Homo sapiens | Ratio IC50 | = | 10.0 | n.a. | PMID[463057] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | FC | = | 1.55 | n.a. | PMID[463057] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | FC | = | 2.093 | n.a. | PMID[463057] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | FC | = | 1.876 | n.a. | PMID[463057] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 4000.0 | nM | PMID[463058] |
NPT27 | Others | Unspecified | Activity | = | 98.0 | % | PMID[463047] | |
NPT27 | Others | Unspecified | Activity | = | 57.0 | % | PMID[463047] | |
NPT27 | Others | Unspecified | Activity | = | 2.0 | % | PMID[463047] | |
NPT27 | Others | Unspecified | IC50 | = | 14300.0 | nM | PMID[463047] | |
NPT1 | Others | Radical scavenging activity | Activity | = | 5.2 | n.a. | PMID[463047] | |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | > | 32.0 | ug.mL-1 | PMID[463048] |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | > | 32.0 | ug.mL-1 | PMID[463048] |
NPT3608 | Organism | Salmonella enteritidis | Salmonella enterica subsp. enterica serovar Enteritidis | MIC | > | 32.0 | ug.mL-1 | PMID[463048] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | > | 32.0 | ug.mL-1 | PMID[463048] |
NPT314 | Organism | Bacillus cereus | Bacillus cereus | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT564 | Organism | Listeria monocytogenes | Listeria monocytogenes | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | = | 4.0 | ug.mL-1 | PMID[463048] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 2.7 | ug.mL-1 | PMID[463049] |
NPT1 | Others | Radical scavenging activity | IC50 | = | 14000.0 | nM | PMID[463049] | |
NPT2 | Others | Unspecified | Ki | = | 5100.0 | nM | PMID[463053] | |
NPT2 | Others | Unspecified | IC50 | = | 10400.0 | nM | PMID[463053] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 2300.0 | nM | PMID[463054] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 554000.0 | nM | PMID[463054] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 41200.0 | nM | PMID[463054] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 0.43 | n.a. | PMID[463057] |
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC213896 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
1.0 | High Similarity | NPC192083 |
0.9932 | High Similarity | NPC106976 |
0.9932 | High Similarity | NPC321779 |
0.9865 | High Similarity | NPC278778 |
0.9865 | High Similarity | NPC195796 |
0.9865 | High Similarity | NPC291878 |
0.9865 | High Similarity | NPC35038 |
0.9864 | High Similarity | NPC74924 |
0.9864 | High Similarity | NPC298692 |
0.9799 | High Similarity | NPC472598 |
0.9799 | High Similarity | NPC27337 |
0.9799 | High Similarity | NPC291508 |
0.9799 | High Similarity | NPC471209 |
0.9799 | High Similarity | NPC474055 |
0.9797 | High Similarity | NPC477503 |
0.9797 | High Similarity | NPC45849 |
0.9797 | High Similarity | NPC200761 |
0.9797 | High Similarity | NPC470327 |
0.9733 | High Similarity | NPC22192 |
0.9733 | High Similarity | NPC210459 |
0.9732 | High Similarity | NPC470328 |
0.9732 | High Similarity | NPC209614 |
0.9732 | High Similarity | NPC472626 |
0.973 | High Similarity | NPC18727 |
0.9669 | High Similarity | NPC472624 |
0.9669 | High Similarity | NPC192686 |
0.9669 | High Similarity | NPC287328 |
0.9669 | High Similarity | NPC118256 |
0.9669 | High Similarity | NPC282009 |
0.9669 | High Similarity | NPC321399 |
0.9669 | High Similarity | NPC36217 |
0.9669 | High Similarity | NPC119209 |
0.9667 | High Similarity | NPC223787 |
0.9664 | High Similarity | NPC226025 |
0.9664 | High Similarity | NPC67396 |
0.9662 | High Similarity | NPC219582 |
0.9662 | High Similarity | NPC302950 |
0.9662 | High Similarity | NPC236637 |
0.966 | High Similarity | NPC3825 |
0.966 | High Similarity | NPC88804 |
0.9658 | High Similarity | NPC294852 |
0.9658 | High Similarity | NPC321011 |
0.9658 | High Similarity | NPC188679 |
0.9605 | High Similarity | NPC26326 |
0.9605 | High Similarity | NPC472632 |
0.9605 | High Similarity | NPC142252 |
0.9605 | High Similarity | NPC471499 |
0.9605 | High Similarity | NPC471210 |
0.9605 | High Similarity | NPC472634 |
0.9605 | High Similarity | NPC474038 |
0.9603 | High Similarity | NPC117418 |
0.9603 | High Similarity | NPC95936 |
0.9603 | High Similarity | NPC250214 |
0.9603 | High Similarity | NPC53545 |
0.9603 | High Similarity | NPC85121 |
0.96 | High Similarity | NPC24640 |
0.96 | High Similarity | NPC471500 |
0.9592 | High Similarity | NPC1612 |
0.9592 | High Similarity | NPC183959 |
0.9542 | High Similarity | NPC474033 |
0.9542 | High Similarity | NPC472635 |
0.9542 | High Similarity | NPC474034 |
0.9542 | High Similarity | NPC201800 |
0.9542 | High Similarity | NPC476247 |
0.9539 | High Similarity | NPC476283 |
0.9539 | High Similarity | NPC472630 |
0.9539 | High Similarity | NPC470326 |
0.9539 | High Similarity | NPC472631 |
0.9539 | High Similarity | NPC328102 |
0.9539 | High Similarity | NPC475784 |
0.9539 | High Similarity | NPC174953 |
0.9536 | High Similarity | NPC471479 |
0.9536 | High Similarity | NPC473272 |
0.9536 | High Similarity | NPC78225 |
0.9536 | High Similarity | NPC156057 |
0.9536 | High Similarity | NPC162869 |
0.9536 | High Similarity | NPC474836 |
0.9536 | High Similarity | NPC48208 |
0.9536 | High Similarity | NPC475267 |
0.9536 | High Similarity | NPC474208 |
0.9536 | High Similarity | NPC471515 |
0.9536 | High Similarity | NPC284820 |
0.9533 | High Similarity | NPC113906 |
0.9533 | High Similarity | NPC133392 |
0.9533 | High Similarity | NPC117992 |
0.9533 | High Similarity | NPC57674 |
0.9533 | High Similarity | NPC168247 |
0.9533 | High Similarity | NPC152951 |
0.9533 | High Similarity | NPC230149 |
0.953 | High Similarity | NPC63187 |
0.953 | High Similarity | NPC323626 |
0.953 | High Similarity | NPC157784 |
0.953 | High Similarity | NPC324233 |
0.953 | High Similarity | NPC37684 |
0.953 | High Similarity | NPC472912 |
0.953 | High Similarity | NPC471982 |
0.9527 | High Similarity | NPC338131 |
0.9524 | High Similarity | NPC3036 |
0.9521 | High Similarity | NPC187282 |
0.9521 | High Similarity | NPC24136 |
0.9521 | High Similarity | NPC290133 |
0.9481 | High Similarity | NPC124038 |
0.9481 | High Similarity | NPC472625 |
0.9481 | High Similarity | NPC186686 |
0.9477 | High Similarity | NPC471212 |
0.9477 | High Similarity | NPC266314 |
0.9477 | High Similarity | NPC134783 |
0.9477 | High Similarity | NPC471211 |
0.9477 | High Similarity | NPC289771 |
0.9474 | High Similarity | NPC473990 |
0.9474 | High Similarity | NPC469658 |
0.947 | High Similarity | NPC170026 |
0.947 | High Similarity | NPC326037 |
0.947 | High Similarity | NPC13858 |
0.947 | High Similarity | NPC235165 |
0.947 | High Similarity | NPC68093 |
0.947 | High Similarity | NPC320825 |
0.947 | High Similarity | NPC255106 |
0.947 | High Similarity | NPC282307 |
0.947 | High Similarity | NPC191146 |
0.9467 | High Similarity | NPC70433 |
0.9467 | High Similarity | NPC49402 |
0.9467 | High Similarity | NPC33051 |
0.9467 | High Similarity | NPC227337 |
0.9467 | High Similarity | NPC170492 |
0.9467 | High Similarity | NPC273462 |
0.9463 | High Similarity | NPC304295 |
0.9463 | High Similarity | NPC154345 |
0.9463 | High Similarity | NPC204515 |
0.9463 | High Similarity | NPC205046 |
0.9463 | High Similarity | NPC59162 |
0.9459 | High Similarity | NPC171916 |
0.9459 | High Similarity | NPC38545 |
0.9459 | High Similarity | NPC105512 |
0.9456 | High Similarity | NPC108406 |
0.9456 | High Similarity | NPC95864 |
0.9419 | High Similarity | NPC472277 |
0.9419 | High Similarity | NPC108433 |
0.9419 | High Similarity | NPC293319 |
0.9419 | High Similarity | NPC62261 |
0.9419 | High Similarity | NPC300053 |
0.9416 | High Similarity | NPC194427 |
0.9416 | High Similarity | NPC474162 |
0.9416 | High Similarity | NPC474150 |
0.9416 | High Similarity | NPC211107 |
0.9412 | High Similarity | NPC299436 |
0.9412 | High Similarity | NPC470183 |
0.9408 | High Similarity | NPC299520 |
0.9408 | High Similarity | NPC129684 |
0.9408 | High Similarity | NPC52889 |
0.9408 | High Similarity | NPC472911 |
0.9408 | High Similarity | NPC245758 |
0.9408 | High Similarity | NPC36852 |
0.9408 | High Similarity | NPC210084 |
0.9408 | High Similarity | NPC52530 |
0.9408 | High Similarity | NPC472910 |
0.9408 | High Similarity | NPC67876 |
0.9408 | High Similarity | NPC222814 |
0.9408 | High Similarity | NPC262286 |
0.9408 | High Similarity | NPC472913 |
0.9408 | High Similarity | NPC472914 |
0.9408 | High Similarity | NPC99597 |
0.9408 | High Similarity | NPC96167 |
0.9404 | High Similarity | NPC37392 |
0.9404 | High Similarity | NPC256925 |
0.9404 | High Similarity | NPC234255 |
0.94 | High Similarity | NPC36835 |
0.94 | High Similarity | NPC260491 |
0.94 | High Similarity | NPC477231 |
0.94 | High Similarity | NPC260979 |
0.94 | High Similarity | NPC61506 |
0.94 | High Similarity | NPC257648 |
0.94 | High Similarity | NPC240476 |
0.94 | High Similarity | NPC246162 |
0.94 | High Similarity | NPC249570 |
0.94 | High Similarity | NPC9743 |
0.9396 | High Similarity | NPC472633 |
0.9396 | High Similarity | NPC62042 |
0.9392 | High Similarity | NPC203077 |
0.9392 | High Similarity | NPC238279 |
0.9392 | High Similarity | NPC476342 |
0.9392 | High Similarity | NPC166036 |
0.9392 | High Similarity | NPC119059 |
0.9388 | High Similarity | NPC472629 |
0.9359 | High Similarity | NPC471213 |
0.9359 | High Similarity | NPC43319 |
0.9355 | High Similarity | NPC472281 |
0.9355 | High Similarity | NPC472278 |
0.9355 | High Similarity | NPC205265 |
0.9355 | High Similarity | NPC329669 |
0.9355 | High Similarity | NPC473313 |
0.9355 | High Similarity | NPC18100 |
0.9355 | High Similarity | NPC476295 |
0.9351 | High Similarity | NPC198829 |
0.9351 | High Similarity | NPC187354 |
0.9351 | High Similarity | NPC32694 |
0.9351 | High Similarity | NPC112418 |
0.9351 | High Similarity | NPC158188 |
0.9351 | High Similarity | NPC472275 |
0.9346 | High Similarity | NPC184755 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC213896 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
1.0 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.9662 | High Similarity | NPD1934 | Approved |
0.9252 | High Similarity | NPD1511 | Approved |
0.9211 | High Similarity | NPD2801 | Approved |
0.9172 | High Similarity | NPD6166 | Phase 2 |
0.9172 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9172 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9128 | High Similarity | NPD1512 | Approved |
0.906 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.9013 | High Similarity | NPD4380 | Phase 2 |
0.8973 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8973 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8968 | High Similarity | NPD3882 | Suspended |
0.8944 | High Similarity | NPD7074 | Phase 3 |
0.8912 | High Similarity | NPD1549 | Phase 2 |
0.891 | High Similarity | NPD7075 | Discontinued |
0.8882 | High Similarity | NPD7054 | Approved |
0.8846 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8839 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8827 | High Similarity | NPD7472 | Approved |
0.882 | High Similarity | NPD3818 | Discontinued |
0.8797 | High Similarity | NPD5494 | Approved |
0.8782 | High Similarity | NPD3817 | Phase 2 |
0.8782 | High Similarity | NPD8443 | Clinical (unspecified phase) |
0.8773 | High Similarity | NPD6797 | Phase 2 |
0.872 | High Similarity | NPD7251 | Discontinued |
0.8718 | High Similarity | NPD7819 | Suspended |
0.8671 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8649 | High Similarity | NPD2796 | Approved |
0.8625 | High Similarity | NPD6959 | Discontinued |
0.859 | High Similarity | NPD7411 | Suspended |
0.8581 | High Similarity | NPD1510 | Phase 2 |
0.8562 | High Similarity | NPD7410 | Clinical (unspecified phase) |
0.8554 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8554 | High Similarity | NPD7808 | Phase 3 |
0.8537 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.8535 | High Similarity | NPD6801 | Discontinued |
0.8457 | Intermediate Similarity | NPD6232 | Discontinued |
0.8435 | Intermediate Similarity | NPD1240 | Approved |
0.8424 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8415 | Intermediate Similarity | NPD7473 | Discontinued |
0.8383 | Intermediate Similarity | NPD6559 | Discontinued |
0.8377 | Intermediate Similarity | NPD6799 | Approved |
0.8323 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8322 | Intermediate Similarity | NPD1607 | Approved |
0.8311 | Intermediate Similarity | NPD943 | Approved |
0.8311 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.8311 | Intermediate Similarity | NPD1613 | Approved |
0.8242 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD6599 | Discontinued |
0.8163 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8158 | Intermediate Similarity | NPD2935 | Discontinued |
0.8148 | Intermediate Similarity | NPD7768 | Phase 2 |
0.8137 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8117 | Intermediate Similarity | NPD2800 | Approved |
0.8117 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.8095 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8089 | Intermediate Similarity | NPD2532 | Approved |
0.8089 | Intermediate Similarity | NPD2533 | Approved |
0.8089 | Intermediate Similarity | NPD2534 | Approved |
0.8086 | Intermediate Similarity | NPD5402 | Approved |
0.8061 | Intermediate Similarity | NPD1247 | Approved |
0.8052 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8049 | Intermediate Similarity | NPD919 | Approved |
0.8013 | Intermediate Similarity | NPD230 | Phase 1 |
0.7987 | Intermediate Similarity | NPD5403 | Approved |
0.7987 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7949 | Intermediate Similarity | NPD3750 | Approved |
0.7933 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7922 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7879 | Intermediate Similarity | NPD3749 | Approved |
0.7875 | Intermediate Similarity | NPD920 | Approved |
0.7862 | Intermediate Similarity | NPD5401 | Approved |
0.7857 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7843 | Intermediate Similarity | NPD6651 | Approved |
0.7834 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7815 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7806 | Intermediate Similarity | NPD6100 | Approved |
0.7806 | Intermediate Similarity | NPD6099 | Approved |
0.7803 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7791 | Intermediate Similarity | NPD5953 | Discontinued |
0.7778 | Intermediate Similarity | NPD3226 | Approved |
0.7778 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7771 | Intermediate Similarity | NPD1243 | Approved |
0.7764 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7756 | Intermediate Similarity | NPD2346 | Discontinued |
0.775 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7747 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD2799 | Discontinued |
0.774 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7736 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7725 | Intermediate Similarity | NPD6234 | Discontinued |
0.7697 | Intermediate Similarity | NPD2313 | Discontinued |
0.7688 | Intermediate Similarity | NPD7390 | Discontinued |
0.7687 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7682 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7667 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7667 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7662 | Intermediate Similarity | NPD447 | Suspended |
0.7654 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7643 | Intermediate Similarity | NPD2344 | Approved |
0.7633 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7628 | Intermediate Similarity | NPD3748 | Approved |
0.7616 | Intermediate Similarity | NPD3751 | Discontinued |
0.761 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.761 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7607 | Intermediate Similarity | NPD1653 | Approved |
0.7588 | Intermediate Similarity | NPD5711 | Approved |
0.7588 | Intermediate Similarity | NPD5710 | Approved |
0.7588 | Intermediate Similarity | NPD3787 | Discontinued |
0.7578 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7576 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7571 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7562 | Intermediate Similarity | NPD6190 | Approved |
0.7557 | Intermediate Similarity | NPD8312 | Approved |
0.7557 | Intermediate Similarity | NPD8313 | Approved |
0.7548 | Intermediate Similarity | NPD1933 | Approved |
0.7544 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7531 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7531 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.753 | Intermediate Similarity | NPD37 | Approved |
0.7516 | Intermediate Similarity | NPD7033 | Discontinued |
0.7516 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7514 | Intermediate Similarity | NPD7228 | Approved |
0.75 | Intermediate Similarity | NPD9494 | Approved |
0.75 | Intermediate Similarity | NPD4966 | Approved |
0.75 | Intermediate Similarity | NPD4967 | Phase 2 |
0.75 | Intermediate Similarity | NPD4965 | Approved |
0.7486 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD1203 | Approved |
0.7467 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7455 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD2309 | Approved |
0.7451 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7436 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7436 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7407 | Intermediate Similarity | NPD7584 | Approved |
0.7386 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7384 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7375 | Intermediate Similarity | NPD2424 | Discontinued |
0.7366 | Intermediate Similarity | NPD6777 | Approved |
0.7366 | Intermediate Similarity | NPD6780 | Approved |
0.7366 | Intermediate Similarity | NPD6776 | Approved |
0.7366 | Intermediate Similarity | NPD6778 | Approved |
0.7366 | Intermediate Similarity | NPD6779 | Approved |
0.7366 | Intermediate Similarity | NPD6781 | Approved |
0.7366 | Intermediate Similarity | NPD6782 | Approved |
0.7355 | Intermediate Similarity | NPD3268 | Approved |
0.7355 | Intermediate Similarity | NPD6798 | Discontinued |
0.7345 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7337 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7337 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7333 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7333 | Intermediate Similarity | NPD8150 | Discontinued |
0.733 | Intermediate Similarity | NPD8151 | Discontinued |
0.7329 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7321 | Intermediate Similarity | NPD6844 | Discontinued |
0.732 | Intermediate Similarity | NPD2798 | Approved |
0.7285 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7285 | Intermediate Similarity | NPD9717 | Approved |
0.7285 | Intermediate Similarity | NPD1608 | Approved |
0.7278 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7261 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7255 | Intermediate Similarity | NPD2797 | Approved |
0.7249 | Intermediate Similarity | NPD7435 | Discontinued |
0.7246 | Intermediate Similarity | NPD7458 | Discontinued |
0.7244 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD5242 | Approved |
0.7237 | Intermediate Similarity | NPD4749 | Approved |
0.7235 | Intermediate Similarity | NPD5353 | Approved |
0.7232 | Intermediate Similarity | NPD1729 | Discontinued |
0.7222 | Intermediate Similarity | NPD2654 | Approved |
0.7222 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7219 | Intermediate Similarity | NPD422 | Phase 1 |
0.7219 | Intermediate Similarity | NPD1201 | Approved |
0.7215 | Intermediate Similarity | NPD6355 | Discontinued |
0.7205 | Intermediate Similarity | NPD7266 | Discontinued |
0.7197 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7191 | Intermediate Similarity | NPD3823 | Discontinued |
0.7188 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7165 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7165 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7158 | Intermediate Similarity | NPD7698 | Approved |
0.7158 | Intermediate Similarity | NPD7697 | Approved |
0.7158 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7143 | Intermediate Similarity | NPD5406 | Approved |
0.7143 | Intermediate Similarity | NPD5408 | Approved |
0.7143 | Intermediate Similarity | NPD5405 | Approved |
0.7143 | Intermediate Similarity | NPD1470 | Approved |
0.7143 | Intermediate Similarity | NPD5404 | Approved |
0.7134 | Intermediate Similarity | NPD411 | Approved |
0.712 | Intermediate Similarity | NPD7871 | Phase 2 |
0.712 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7108 | Intermediate Similarity | NPD4662 | Approved |
0.7108 | Intermediate Similarity | NPD4661 | Approved |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.